bupirimate_CONF5_octanol

Title:	bupirimate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380741
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF5_octanol
S	-1.561760	-1.288251	0.227918
O	-0.445384	-0.763970	-0.861834
O	-1.367123	-0.551612	1.450493
O	-1.395255	-2.718407	0.189578
N	1.891762	2.474023	-0.269487
N	-0.243312	1.475362	-0.457938
N	-3.005681	-0.923303	-0.417006
N	-0.010792	3.728710	-0.065644
C	2.333234	-1.249809	-0.737410
C	2.361379	-2.003379	0.594982
C	1.725192	0.116355	-0.618434
C	2.880352	-3.427630	0.452851
C	2.466491	1.294279	-0.444652
C	0.355099	0.323416	-0.618044
C	2.774043	-4.223116	1.744751
C	0.556280	2.524362	-0.263971
C	3.961603	1.271626	-0.443930
C	-1.415249	3.916703	0.221419
C	-3.433037	0.471050	-0.404837
C	-3.410512	-1.669668	-1.604511
C	-1.814655	3.485820	1.624384
H	3.349113	-1.172496	-1.130231
H	1.779510	-1.841504	-1.470166
H	1.355246	-2.032048	1.022871
H	2.977167	-1.453992	1.314232
H	2.315461	-3.939256	-0.332550
H	3.921049	-3.407010	0.115040
H	1.735129	-4.306748	2.071138
H	3.160477	-5.236280	1.623526
H	3.335119	-3.752859	2.554897
H	4.351176	0.947732	-1.411004
H	4.353189	0.582064	0.305338
H	4.355230	2.263920	-0.235118
H	0.623949	4.467684	0.189684
H	-1.628437	4.976315	0.081955
H	-2.007043	3.380627	-0.520821
H	-4.514513	0.478632	-0.527385
H	-2.982708	1.050570	-1.212247
H	-3.203193	0.942516	0.545439
H	-4.488258	-1.561494	-1.709049
H	-2.935083	-1.296122	-2.514542
H	-3.196532	-2.728743	-1.495476
H	-1.619752	2.425078	1.784851
H	-2.879303	3.659883	1.788036
H	-1.265238	4.049500	2.380162

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.440559
S1	O4	1.440326
S1	N7	1.622967
S1	O2	1.645821
O2	C14	1.372084
N5	C16	1.336442
N5	C13	1.323931
N6	C14	1.307941
N6	C16	1.333181
N7	C19	1.458424
N7	C20	1.459835
N8	C18	1.445768
N8	H34	1.007061
N8	C16	1.345867
C9	H22	1.091923
C9	C11	1.500091
C9	C10	1.530989
C9	H23	1.092540
C10	H24	1.093716
C10	C12	1.522506
C10	H25	1.094688
C11	C14	1.385651
C11	C13	1.402580
C12	H27	1.094345
C12	H26	1.094403
C12	C15	1.520890
C13	C17	1.495284
C15	H28	1.092184
C15	H30	1.091918
C15	H29	1.091113
C17	H31	1.091745
C17	H32	1.090980
C17	H33	1.087746
C18	C21	1.521018
C18	H35	1.089806
C18	H36	1.090192
C19	H39	1.085418
C19	H37	1.088424
C19	H38	1.091124
C20	H42	1.085963
C20	H40	1.088194
C20	H41	1.092578
C21	H43	1.090372
C21	H44	1.091126
C21	H45	1.091235

Solvation input


CPCM Dielectric	-0.02426660Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85879583	Eh
Nuclear Repulsion	2084.95577925	Eh
Electronic Energy	-3437.81457508	Eh
One Electron Energy	-5994.96860625	Eh
Two Electron Energy	2557.15403117	Eh
Potential Energy	-2700.57222315	Eh
Kinetic Energy	1347.71342732	Eh
Virial Ratio	2.00381785
Dispersion correction	-0.023869531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55718	-7.23629	-0.67910
y	-2.93118	4.34764	1.41646
z	3.01224	-4.23833	-1.22608
μ [Debye]			5.06502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85879583	Eh
Final Single Point Energy	-1352.88266536
CPCM Dielectric	-0.0242666	Eh
Nuclear Repulsion	2084.95577925	Eh
Dispersion correction	-0.023869531	Eh

Report data

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